2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone

C21H25NO2 — CID 82053217

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone
SMILESCCOc1c(C)cc(C)cc1C(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H25NO2/c1-4-24-21-16(3)11-15(2)12-19(21)20(23)14-22-10-9-17-7-5-6-8-18(17)13-22/h5-8,11-12H,4,9-10,13-14H2,1-3H3
InChIKeySBXWBXTVMHXJAJ-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.94
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone (PubChem CID 82053217) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone
PubChem CID82053217
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone
SMILESCCOc1c(C)cc(C)cc1C(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H25NO2/c1-4-24-21-16(3)11-15(2)12-19(21)20(23)14-22-10-9-17-7-5-6-8-18(17)13-22/h5-8,11-12H,4,9-10,13-14H2,1-3H3
InChIKeySBXWBXTVMHXJAJ-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 82050185
2-(1,3-dihydroisoindol-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 62206452
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
CID 155548215
1-(2-methoxy-3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193340
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 9248225
2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279784
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
CID 71944660
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997623
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone
CID 82052829
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea
CID 86847003
ethyl 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 41334880

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone (CID 82053217) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone is CCOc1c(C)cc(C)cc1C(=O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone?
The InChIKey is SBXWBXTVMHXJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-4-24-21-16(3)11-15(2)12-19(21)20(23)14-22-10-9-17-7-5-6-8-18(17)13-22/h5-8,11-12H,4,9-10,13-14H2,1-3H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone has a molecular weight of 323.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone is sourced from PubChem (CID 82053217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).